Dear all,


I would like to know, how works the key value: atompot.

For me, to obtain electrostatics potential of a specific atom, you need to take all grid position around this atom.
Then doing a average with these electrostatics potentials and you obtain electrostatics potential value for a specific atom.

I assume that you define electrostatic potential of specific atom, you consider vdw radius of this atom and also the probe radius using for electrostatics calculation.

Thank you,

Marc Guéroult, PhD student.
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